2-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide

C20H25IN4O2 — CID 111848574

IUPAC2-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide
SMILESC#CCN/C(=N/Cc1ccc(Oc2ccccc2OCC)nc1)NCC.I
InChIInChI=1S/C20H24N4O2.HI/c1-4-13-22-20(21-5-2)24-15-16-11-12-19(23-14-16)26-18-10-8-7-9-17(18)25-6-3;/h1,7-12,14H,5-6,13,15H2,2-3H3,(H2,21,22,24);1H
InChIKeyNRHICVUJYMPGOY-UHFFFAOYSA-N
MW480.35 g/mol
LogP3.58
Rot. Bonds8

About 2-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide

2-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide (PubChem CID 111848574) has the molecular formula C20H25IN4O2 and a molecular weight of 480.35 g/mol. Its IUPAC name is 2-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide
PubChem CID111848574
Molecular FormulaC20H25IN4O2
Molecular Weight480.35 g/mol
Exact Mass480.10
IUPAC Name2-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide
SMILESC#CCN/C(=N/Cc1ccc(Oc2ccccc2OCC)nc1)NCC.I
InChIInChI=1S/C20H24N4O2.HI/c1-4-13-22-20(21-5-2)24-15-16-11-12-19(23-14-16)26-18-10-8-7-9-17(18)25-6-3;/h1,7-12,14H,5-6,13,15H2,2-3H3,(H2,21,22,24);1H
InChIKeyNRHICVUJYMPGOY-UHFFFAOYSA-N
XLogP3.58
TPSA67.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.35
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111178479
2-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-ethyl-3-(furan-2-ylmethyl)guanidine;hydroiodide
CID 110937251
2-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-ethyl-3-(2-methoxy-2-methylpropyl)guanidine
CID 111605657
2-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109472219
1-(4-ethoxybutyl)-2-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-3-ethylguanidine
CID 111945861
2-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111584702
1-butyl-2-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]guanidine
CID 111051192
1-ethyl-3-[(2-methoxyphenyl)methyl]-2-[(6-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111216148
2-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-1-ethyl-3-pentylguanidine
CID 111129864
2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1,3-diethylguanidine;hydroiodide
CID 110917759
2-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109422661
1-benzyl-3-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine
CID 110952298

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide?
The IUPAC name of 2-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide (CID 111848574) is 2-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide.
What is the SMILES notation for 2-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide?
The canonical SMILES for 2-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide is C#CCN/C(=N/Cc1ccc(Oc2ccccc2OCC)nc1)NCC.I.
What is the InChIKey of 2-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide?
The InChIKey is NRHICVUJYMPGOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2.HI/c1-4-13-22-20(21-5-2)24-15-16-11-12-19(23-14-16)26-18-10-8-7-9-17(18)25-6-3;/h1,7-12,14H,5-6,13,15H2,2-3H3,(H2,21,22,24);1H.
What are the key properties of 2-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide?
2-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide has a molecular weight of 480.35 g/mol, XLogP of 3.58, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide is sourced from PubChem (CID 111848574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).